N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide

C28H32FN5O3 — CID 46001575

About N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide

N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide (PubChem CID 46001575) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
• PubChem CID: 46001575
• Molecular Formula: C28H32FN5O3
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.25
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
• SMILES: COc1cccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccc(F)cc4)C(=O)C(C)C)CC3)nn2)c1
• InChI: InChI=1S/C28H32FN5O3/c1-20(2)28(36)34(18-21-7-9-23(29)10-8-21)19-27(35)33-15-13-32(14-16-33)26-12-11-25(30-31-26)22-5-4-6-24(17-22)37-3/h4-12,17,20H,13-16,18-19H2,1-3H3
• InChIKey: IIUPJLLSTBPCMK-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide (CID 46001575) is N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide is COc1cccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccc(F)cc4)C(=O)C(C)C)CC3)nn2)c1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide?

The InChIKey is IIUPJLLSTBPCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-20(2)28(36)34(18-21-7-9-23(29)10-8-21)19-27(35)33-15-13-32(14-16-33)26-12-11-25(30-31-26)22-5-4-6-24(17-22)37-3/h4-12,17,20H,13-16,18-19H2,1-3H3.

What are the key properties of N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide?

N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide has a molecular weight of 505.59 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide is sourced from PubChem (CID 46001575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).